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NIH-ZINC06577661

 MMsINC code: MMs02541987
Type: Neutral
Formula: C21H19N3O3S2
SMILES:   s1cccc1C1CC(=O)N2C(SCN(C2)c2ccc(cc2)C(OCC)=O)=C1C#N
InChI:   InChI=1/C21H19N3O3S2/c1-2-27-21(26)14-5-7-15(8-6-14)23-12-24-19(25)10-16(18-4-3-9-28-18)17(11-22)20(24)29-13-23/h3-9,16H,2,10,12-13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -5.19518  SlogP: 4.14428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05275  Sterimol/B1: 3.02774  Sterimol/B2: 3.82698  Sterimol/B3: 4.09742
  Sterimol/B4: 7.30544  Sterimol/L: 18.9498 
 
 Surface and Volume Properties
  Accessible surface: 667.294  Positive charged surface: 358.673  Negative charged surface: 308.62  Volume: 381.125
  Hydrophobic surface: 457.775  Hydrophilic surface: 209.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.